(E)-N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002148

Name

(E)-N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₂H₂₀BrN₅O

Molecular Weight

449.09 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-bromoanilino)-3-cyano-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+

InChI Key

ABDIOQXDBJMGHB-QPJJXVBHSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

449.09 g/mol

Computed by RDKit

logP

4.02

Computed by ALOGPS

logS

-4.7

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

81.05 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.